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CHEMDIV-ZINC01749326

 MMsINC code: MMs00867639
Type: Neutral
Formula: C19H19Br2NO4S
SMILES:   Brc1cc(Br)ccc1OCC(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C19H19Br2NO4S/c1-2-25-19(24)17-12-5-3-4-6-15(12)27-18(17)22-16(23)10-26-14-8-7-11(20)9-13(14)21/h7-9H,2-6,10H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=90.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.238 g/mol  logS: -7.37523  SlogP: 5.34604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025744  Sterimol/B1: 2.09984  Sterimol/B2: 2.52451  Sterimol/B3: 4.67032
  Sterimol/B4: 10.4169  Sterimol/L: 19.892 
 
 Surface and Volume Properties
  Accessible surface: 719.807  Positive charged surface: 366.525  Negative charged surface: 353.282  Volume: 389.75
  Hydrophobic surface: 626.911  Hydrophilic surface: 92.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.